Members

Principal Investigator

Alberto Roldan

Alberto is a motivated computational materials scientist with interest in dynamic processes on surfaces, especially those that are relevant in heterogeneous catalysis. His research is based on computer simulation linking materials composition and atomic structure to the reactivity of relevance to chemistry and sustainable industry. His background and skills, especially his research record on nanoparticles and heterogeneous catalysis, have given him special insight into the dynamic activity of the interfaces and their effect on structure stabilities, which are crucial for conducting a smart design of materials and catalysts. His research, hence, aims to improve the energy efficiency and sustainability of chemical process driven by a deep understanding of the structure-activity-stability relationship.

Postdocs

Alexandre Boucher

Upon finishing the PhD in 2024 in the group, Alex obtained funding from EPSRC impact acceleration accounts further broadering the impact of his research. He followed it up as a leading postdoc in the EU FASTER project. --- 2025/202X ---

PhD Students

Max Quayle

Max completed his BSc in Chemistry at the University of Liverpool in 2018. As an undergraduate, he worked as a demonstrator as part of an outreach programme for disadvantaged high school students in his second and third years. He was awarded the Liverpool International College Excellence Scholarship. After graduating, Max returned home to the Isle of Man, where he received a job offer to work in Japan as a teacher in 2020. However, after the COVID-19 pandemic, he decided to return to academia. He was invited into the Roldan Group as an MPhil student in 2021, under the joint supervision of Dr Roldan and Prof Marc Pera-Titus. Currently, Max is working towards his PhD thesis on the role of DFT in green heterogeneous catalysis. --- 2021/-- 

Lucas Rivera Blair

Lucas completed his MChem in Chemistry at the University of Strathclyde, Glasgow, in 2025. His master's thesis was a computational study titled 'Understanding INVEST: Computational Analysis of Excited-State Properties, Solvent Influence and Design Strategies,' throughout which he gained experience in DFT and MCSCF methods. During his undergraduate degree, he completed an industrial placement in Zurich, Switzerland, where he was responsible for the synthesis and characterisation of thermo-reversible polymers. In his final year of study, he was awarded the Andersonian Centenary Prize. He is currently pursuing a PhD on the electrochemical conversion of CO2 in collaboration with Aarhus University. --- 2025/--